(6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine

C15H26N2 — CID 174363724

IUPAC(6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine
SMILESC=CC[C@@H](C)/C=C/CC1=NCC(CC)[C@H](C)N1
InChIInChI=1S/C15H26N2/c1-5-8-12(3)9-7-10-15-16-11-14(6-2)13(4)17-15/h5,7,9,12-14H,1,6,8,10-11H2,2-4H3,(H,16,17)/b9-7+/t12-,13+,14?/m1/s1
InChIKeyHYCWKHKVHQCARH-AAANBBOSSA-N
MW234.39 g/mol
LogP3.56
Rot. Bonds6

About (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine

(6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 174363724) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name(6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID174363724
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name(6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine
SMILESC=CC[C@@H](C)/C=C/CC1=NCC(CC)[C@H](C)N1
InChIInChI=1S/C15H26N2/c1-5-8-12(3)9-7-10-15-16-11-14(6-2)13(4)17-15/h5,7,9,12-14H,1,6,8,10-11H2,2-4H3,(H,16,17)/b9-7+/t12-,13+,14?/m1/s1
InChIKeyHYCWKHKVHQCARH-AAANBBOSSA-N
XLogP3.56
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine (CID 174363724) is (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine is C=CC[C@@H](C)/C=C/CC1=NCC(CC)[C@H](C)N1.
What is the InChIKey of (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is HYCWKHKVHQCARH-AAANBBOSSA-N. The full InChI is InChI=1S/C15H26N2/c1-5-8-12(3)9-7-10-15-16-11-14(6-2)13(4)17-15/h5,7,9,12-14H,1,6,8,10-11H2,2-4H3,(H,16,17)/b9-7+/t12-,13+,14?/m1/s1.
What are the key properties of (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine?
(6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 234.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-ethyl-6-methyl-2-[(2E,4R)-4-methylhepta-2,6-dienyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 174363724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).